PDB Entry (4weg) |
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PDB ID: 4weg | Resolution: 2.1 Å | Exp. Method: X-RAY DIFFRACTION |
PMID: 26364554 | DOI: 10.1016/j.antiviral.2015.08.014 | |
Protein |
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Protein Name: Neuraminidase | |
Uniprot ID/ACC: P03472 (NRAM_I75A5) | Organism: Influenza A virus (strain A/Tern/Australia/G70C/1975 H11N9) |
Gene Symbol: - | Gene ID: - |
Protein Class: HYDROLASE |
Ligand |
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Ligand Name: 2,3-difluoro-N-acetylneuramic acid | ||
Canonical SMILES: CC(=O)N[C@H]1[C@H](O)[C@@H](F)[C@@](F)(O[C@H]1[C@H](O)[C@@H](O)CO)C(O)=O | ||
Standard InChI: InChI=1S/C11H17F2NO8/c1-3(16)14-5-7(19)9(12)11(13,10(20)21)22-8(5)6(18)4(17)2-15/h4-9,15,17-19H,2H2,1H3,(H,14,16)(H,20,21)/t4-,5-,6+,7-,8+,9+,11+/m0/s1 | ||
HET Code: FSI | PubChem: - | |
DrugBank: - | ChEMBL: - | |
Molecular Formula: C11H17F2NO8 | Mol. Weight: 329.09222 | logP: -2.9466 |
HBD: 6 | HBA: 7 | |
#Rotatable Bonds: 5 | TPSA: 156.55 |
Covalent Mechanism |
Reaction Name | Residue | Chain ID | SASA | pKa | Warhead Name | Warhead Structure |
Nucleophilic Aliphatic Subsititution | TYR 405 | A | 16.28 | 20.5 | Alkyl Halide |
Binding Affinity |
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